4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid

C25H18F3N3O3S — CID 24987831

IUPAC4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ccc2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21
InChIInChI=1S/C25H18F3N3O3S/c26-25(27,28)22-18(15-6-2-1-3-7-15)14-20(35-22)24-29-23(30-34-24)17-8-4-9-19-16(17)11-13-31(19)12-5-10-21(32)33/h1-4,6-9,11,13-14H,5,10,12H2,(H,32,33)
InChIKeyCRVGFMNPKAVZLK-UHFFFAOYSA-N
MW497.50 g/mol
LogP6.97
Rot. Bonds7

About 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid

4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid (PubChem CID 24987831) has the molecular formula C25H18F3N3O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
PubChem CID24987831
Molecular FormulaC25H18F3N3O3S
Molecular Weight497.50 g/mol
Exact Mass497.10
IUPAC Name4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ccc2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21
InChIInChI=1S/C25H18F3N3O3S/c26-25(27,28)22-18(15-6-2-1-3-7-15)14-20(35-22)24-29-23(30-34-24)17-8-4-9-19-16(17)11-13-31(19)12-5-10-21(32)33/h1-4,6-9,11,13-14H,5,10,12H2,(H,32,33)
InChIKeyCRVGFMNPKAVZLK-UHFFFAOYSA-N
XLogP6.97
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid (CID 24987831) is 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid is O=C(O)CCCn1ccc2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21.
What is the InChIKey of 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
The InChIKey is CRVGFMNPKAVZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3S/c26-25(27,28)22-18(15-6-2-1-3-7-15)14-20(35-22)24-29-23(30-34-24)17-8-4-9-19-16(17)11-13-31(19)12-5-10-21(32)33/h1-4,6-9,11,13-14H,5,10,12H2,(H,32,33).
What are the key properties of 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid?
4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid has a molecular weight of 497.50 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid is sourced from PubChem (CID 24987831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).